2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

C22H23N3O2S3 — CID 122624238

IUPAC2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESCCCCSCSc1nc(-c2nccs2)cc(-c2ccc(OCCO)cc2)c1C#N
InChIInChI=1S/C22H23N3O2S3/c1-2-3-11-28-15-30-21-19(14-23)18(13-20(25-21)22-24-8-12-29-22)16-4-6-17(7-5-16)27-10-9-26/h4-8,12-13,26H,2-3,9-11,15H2,1H3
InChIKeyBOJUEIBZWCOYRN-UHFFFAOYSA-N
MW457.65 g/mol
LogP5.70
Rot. Bonds11

About 2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (PubChem CID 122624238) has the molecular formula C22H23N3O2S3 and a molecular weight of 457.65 g/mol. Its IUPAC name is 2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
PubChem CID122624238
Molecular FormulaC22H23N3O2S3
Molecular Weight457.65 g/mol
Exact Mass457.10
IUPAC Name2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESCCCCSCSc1nc(-c2nccs2)cc(-c2ccc(OCCO)cc2)c1C#N
InChIInChI=1S/C22H23N3O2S3/c1-2-3-11-28-15-30-21-19(14-23)18(13-20(25-21)22-24-8-12-29-22)16-4-6-17(7-5-16)27-10-9-26/h4-8,12-13,26H,2-3,9-11,15H2,1H3
InChIKeyBOJUEIBZWCOYRN-UHFFFAOYSA-N
XLogP5.70
TPSA79.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (CID 122624238) is 2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is CCCCSCSc1nc(-c2nccs2)cc(-c2ccc(OCCO)cc2)c1C#N.
What is the InChIKey of 2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The InChIKey is BOJUEIBZWCOYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S3/c1-2-3-11-28-15-30-21-19(14-23)18(13-20(25-21)22-24-8-12-29-22)16-4-6-17(7-5-16)27-10-9-26/h4-8,12-13,26H,2-3,9-11,15H2,1H3.
What are the key properties of 2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile has a molecular weight of 457.65 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 122624238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).